1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone

C10H17F3N2O2 — CID 82721281

IUPAC1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone
SMILESO=C(CNOCC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C10H17F3N2O2/c11-10(12,13)8-17-14-7-9(16)15-5-3-1-2-4-6-15/h14H,1-8H2
InChIKeyAEVABLXFDIUOGX-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.47
Rot. Bonds4

About 1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone

1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone (PubChem CID 82721281) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone
PubChem CID82721281
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone
SMILESO=C(CNOCC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C10H17F3N2O2/c11-10(12,13)8-17-14-7-9(16)15-5-3-1-2-4-6-15/h14H,1-8H2
InChIKeyAEVABLXFDIUOGX-UHFFFAOYSA-N
XLogP1.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-piperidin-1-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 28596000
2-[[2-(azepan-1-yl)-2-oxoethyl]amino]oxyacetamide
CID 112673980
1-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 28595912
1-piperidin-1-yl-2-(3,3,3-trifluoropropylamino)ethanone
CID 63226480
2,2,2-trifluoroethyl azepane-1-carboxylate
CID 65168312
2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-piperidin-1-ylethanone
CID 106176895
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 113235197
2-(cyclohexylmethylamino)-1-piperidin-1-ylethanone
CID 43216149
1-(azepan-1-yl)-2-(cyclopentylmethylamino)ethanone
CID 43371059
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
3-N-(2,2,2-trifluoroethoxy)piperidine-1,3-dicarboxamide
CID 81340627
2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257938

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone (CID 82721281) is 1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone is O=C(CNOCC(F)(F)F)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone?
The InChIKey is AEVABLXFDIUOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c11-10(12,13)8-17-14-7-9(16)15-5-3-1-2-4-6-15/h14H,1-8H2.
What are the key properties of 1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone?
1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone has a molecular weight of 254.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,2,2-trifluoroethoxyamino)ethanone is sourced from PubChem (CID 82721281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).